4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate

C22H26O4 — CID 91736924

IUPAC4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H26O4/c1-4-5-6-7-12-25-21(23)18-8-10-19(11-9-18)22(24)26-20-14-16(2)13-17(3)15-20/h8-11,13-15H,4-7,12H2,1-3H3
InChIKeyRRATTZURCYOFLV-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.26
Rot. Bonds8

About 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate

4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate (PubChem CID 91736924) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
PubChem CID91736924
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H26O4/c1-4-5-6-7-12-25-21(23)18-8-10-19(11-9-18)22(24)26-20-14-16(2)13-17(3)15-20/h8-11,13-15H,4-7,12H2,1-3H3
InChIKeyRRATTZURCYOFLV-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735468
(3,5-dimethylphenyl) 4-heptoxybenzoate
CID 23011864
triacontyl 4-methylbenzoate
CID 151561667
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
tetradecyl 4-aminobenzoate
CID 66970570
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326
(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate
CID 58757911
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate (CID 91736924) is 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate?
The InChIKey is RRATTZURCYOFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-4-5-6-7-12-25-21(23)18-8-10-19(11-9-18)22(24)26-20-14-16(2)13-17(3)15-20/h8-11,13-15H,4-7,12H2,1-3H3.
What are the key properties of 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate?
4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate has a molecular weight of 354.45 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91736924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).